5-(azepane-1-sulfonyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 824672
• 分子式: C17H26N4O4S
• 平均质量: 382.47774
• 单一同位素质量: 382.16747633
• SMILES: c12c(nn(c1CCN(S(=O)(=O)N1CCCCCC1)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)S(=O)(=O)N1CCCCCC1)CC1CC1
• InChI: InChI=1S/C17H26N4O4S/c22-17(23)16-14-12-20(26(24,25)19-8-3-1-2-4-9-19)10-7-15(14)21(18-16)11-13-5-6-13/h13H,1-12H2,(H,22,23)
• InChIKey: HOBMIPDRIYNZOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azepane-1-sulfonyl)-1-(cyclopropylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(azepane-1-sulfonyl)-1-(cyclopropylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(azepan-1-ylsulfonyl)-1-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1315699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4361149
• LogD (pH = 7.4): -2.5509698
• Log P: 0.905867
• 摩尔折射率: 108.8111 cm^3
• 极化性: 38.080822 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.38
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3